相关论文: Accurate tight-binding Hamiltonian matrices from a…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…

The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…

We propose a method for the emulation of artificial spin orbit coupling in a system of ultracold, neutral atoms trapped in a tight-binding lattice. This scheme does not involve near-resonant laser fields, avoiding the heating processes…

Topological materials exhibit protected edge modes that have been proposed for applications in for example spintronics and quantum computation. While a number of such systems exist, it would be desirable to be able to test theoretical…

We propose a framework for the connection between local symmetries of discrete Hamiltonians and the design of compact localized states. Such compact localized states are used for the creation of tunable, local symmetry-induced bound states…

We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix product states for general spin and particle number…

We develop a scheme to prepare a desired state or subspace in high-dimensional Hilbert-spaces using repeated applications of a single static projection operator onto the desired target and fixed unitary dynamics. Benchmarks against other…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

We use the generalized Bloch theorem formalism of Alase {\it et al.} [{\it Phys. Rev. Lett.} {\bf 117} 076804 (2016)] to analyze simple one-dimensional tight-binding lattice systems connected by Hermitian bonds (all with the same hopping…

A new and intuitive perturbative approach to time-dependent quantum mechanics problems is presented, which is useful in situations where the evolution of the Hamiltonian is slow. The state of a system which starts in an instantaneous…

We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…

We present an ab initio analysis of a continuous Hamiltonian that maps into the celebrated Haldane model. The tunnelling coefficients of the tight-binding model are computed by means of two independent methods - one based on the maximally…

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations…

We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small,…

Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as the $SU(2)$ total-spin symmetry, remains a major challenge.…

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

Fermionic Gaussian states are eigenstates of quadratic Hamiltonians and are widely used in quantum many-body problems. We propose a highly efficient algorithm that converts fermionic Gaussian states to matrix product states. It can be…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…